NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3106	3.22	1.2	A₁	0.9595
3105	3.22	2.76	B₂	0.9595
3088	3.238	0.611	A₁	0.9595
3087	3.239	0.197	B₂	0.9595
3084	3.242	1.52	A₁	0.9595
3082	3.245	1.24	A₁	0.9595
3081	3.246	3.67	B₂	0.9595
3076	3.251	263	B₂	0.9595
2846	3.514	13.7	B₁	0.9595
2841	3.52	49.9	A₁	0.9595
1524	6.564	40.9	B₂	0.9523
1520	6.58	69.3	A₁	0.9523
1512	6.613	43.6	A₁	0.9523
1490	6.709	5.31	A₁	0.9523
1480	6.759	0.168	B₂	0.9523
1431	6.99	94.1	B₂	0.9523
1418	7.053	8.2	B₂	0.9523
1412	7.083	0.0309	A₁	0.9523
1365	7.326	1.01	A₁	0.9523
1334	7.497	15.5	B₂	0.9523
1318	7.59	6.74	A₁	0.9523
1309	7.639	338	B₂	0.9523
1304	7.667	188	A₁	0.9523
1238	8.08	18.1	B₂	0.9523
1232	8.118	3.68	A₁	0.9523
1193	8.383	4.8	A₁	0.9523
1187	8.426	16.3	B₂	0.9523
1161	8.613	163	B₂	0.9523
1111	8.999	0	A₂	0.9523
1109	9.018	85.4	B₂	0.9523
1101	9.085	8.02	A₁	0.9523
1065	9.389	12.4	A₁	0.9523
1027	9.741	163	B₂	0.9563
1010	9.898	1.02e+3	B₂	0.9563
1001	9.995	0.0812	B₁	0.9563
995.3	10.05	0	A₂	0.9563
938.6	10.65	13.3	B₁	0.9563
937.1	10.67	12.6	A₁	0.9563
905.9	11.04	12.7	B₁	0.9563
887.5	11.27	0	A₂	0.9563
814.9	12.27	8.86	B₁	0.9563
814.5	12.28	0	A₂	0.9563
809.9	12.35	28.4	B₂	0.9563
799.9	12.5	0.147	A₁	0.9563
762.2	13.12	107	B₁	0.9563
753.6	13.27	0.702	A₁	0.9563
747.5	13.38	0	A₂	0.9563
682.2	14.66	0.197	B₁	0.9563
603	16.59	0	A₂	0.9563
591.9	16.89	1.1	A₁	0.9563
528.5	18.92	302	B₂	0.9563
527.6	18.96	6.11	B₁	0.9563
469.8	21.28	2.94	B₁	0.9563
463.6	21.57	2.43	B₂	0.9563
463.1	21.59	3.24	A₁	0.9563
443.7	22.54	0	A₂	0.9563
418.1	23.92	0.0009	A₁	0.9563
343	29.15	810	B₂	0.9563
264.8	37.77	3.04	B₁	0.9563
258.6	38.67	0	A₂	0.9563
200.1	49.98	16.9	B₁	0.9563
147.3	67.89	0	A₂	0.9563
132.4	75.51	4.51	B₁	0.9563

Note(s):

# becke3lyp/4-31G freq scfcyc=255 scf=(novaracc,conver=8)
# int=(grid ultrafine) iop(5/22=1012,5/37=

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS